Grand Canonical Monte Carlo (GCMC) simulations and the weighted histogram analysis method (WHAM) were employed at selected temperatures and pressures in the study of the hydrogen storage capabilities of KMgH3. A specially tailored addition/removal algorithm was employed to add hydrogen directly at the lattice sites. Agreement between experimental results was obtained through GCMC simulations. WHAM type studies were employed to obtain probability distributions for the purpose of learning the probability of finding hydrogen atoms at specific temperatures and hydrogen pressures. The radial distribution function was employed to study the changes in the structure of KMgH3 for the selected model as hydrogen atoms were lost by the system. The structural changes were analyzed after calculating the radial distribution function.
","abstract_html":"<p>Grand Canonical Monte Carlo (GCMC) simulations and the weighted histogram analysis method (WHAM) were employed at selected temperatures and pressures in the study of the hydrogen storage capabilities of KMgH3. A specially tailored addition/removal algorithm was employed to add hydrogen directly at the lattice sites. Agreement between experimental results was obtained through GCMC simulations. WHAM type studies were employed to obtain probability distributions for the purpose of learning the probability of finding hydrogen atoms at specific temperatures and hydrogen pressures. The radial distribution function was employed to study the changes in the structure of KMgH3 for the selected model as hydrogen atoms were lost by the system. The structural changes were analyzed after calculating the radial distribution function.</p>","abstract_has_math":false,"creators":["Borill, Brandon L"],"institution":"Chemistry","degree_name":"Doctor of Philosophy (PhD)","degree_level":"Dissertation","degree_discipline":"Chemistry","degree_department":null,"school":null,"contributors":[],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2015,"date_issued":"2015-01-01T08:00:00Z","date_published":"2015-01-01T08:00:00Z","updated_at":"2026-07-24T02:59:15Z","subjects":["Hydrogen Storage","Monte Carlo"],"languages":[],"rights":["unrestricted","Release the entire work immediately for access worldwide."],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["etd-08212015-003958","https://repository.lsu.edu/gradschool_dissertations/1228"],"render_values":[{"text":"etd-08212015-003958","href":null,"code":true},{"text":"https://repository.lsu.edu/gradschool_dissertations/1228","href":"https://repository.lsu.edu/gradschool_dissertations/1228","code":true}]}]},"links":{"outbound_url":"https://doi.org/10.31390/gradschool_dissertations.1228","outbound_label":"DOI","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:creator","label":"Author","values":["Borill, Brandon L"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2015-07-06"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2022-05-12T23:11:26Z"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Chemistry"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Dissertation"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Doctor of Philosophy (PhD)"]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["Chemistry"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Hydrogen Storage","Monte Carlo"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:rights","label":"Dc Rights","values":["unrestricted","Release the entire work immediately for access worldwide."]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["etd-08212015-003958","10.31390/gradschool_dissertations.1228","https://repository.lsu.edu/gradschool_dissertations/1228"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["Grand Canonical Monte Carlo (GCMC) simulations and the weighted histogram analysis method (WHAM) were employed at selected temperatures and pressures in the study of the hydrogen storage capabilities of KMgH3. A specially tailored addition/removal algorithm was employed to add hydrogen directly at the lattice sites. Agreement between experimental results was obtained through GCMC simulations. WHAM type studies were employed to obtain probability distributions for the purpose of learning the probability of finding hydrogen atoms at specific temperatures and hydrogen pressures. The radial distribution function was employed to study the changes in the structure of KMgH3 for the selected model as hydrogen atoms were lost by the system. The structural changes were analyzed after calculating the radial distribution function.
"]},{"key":"dc:title","label":"Title","values":["A Monte Carlo Approach to Studying the Hydrogen Storage Capabilities of Potassium Magnesium Hydride (KMgH3)"]}]}],"canonical_facts":{"dc:creator":["Borill, Brandon L"],"dc:date":["2015-07-06"],"dc:date.available":["2022-05-12T23:11:26Z"],"dc:description.abstract":["Grand Canonical Monte Carlo (GCMC) simulations and the weighted histogram analysis method (WHAM) were employed at selected temperatures and pressures in the study of the hydrogen storage capabilities of KMgH3. A specially tailored addition/removal algorithm was employed to add hydrogen directly at the lattice sites. Agreement between experimental results was obtained through GCMC simulations. WHAM type studies were employed to obtain probability distributions for the purpose of learning the probability of finding hydrogen atoms at specific temperatures and hydrogen pressures. The radial distribution function was employed to study the changes in the structure of KMgH3 for the selected model as hydrogen atoms were lost by the system. The structural changes were analyzed after calculating the radial distribution function.
"],"dc:identifier":["etd-08212015-003958","10.31390/gradschool_dissertations.1228","https://repository.lsu.edu/gradschool_dissertations/1228"],"dc:rights":["unrestricted","Release the entire work immediately for access worldwide."],"dc:subject":["Hydrogen Storage","Monte Carlo"],"dc:title":["A Monte Carlo Approach to Studying the Hydrogen Storage Capabilities of Potassium Magnesium Hydride (KMgH3)"],"thesis:degree_discipline":["Chemistry"],"thesis:degree_level":["Dissertation"],"thesis:degree_name":["Doctor of Philosophy (PhD)"],"thesis:institution_name":["Chemistry"]},"updated_at":"2026-07-24T02:59:15Z"}